CID 13670201

Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)thioxomethyl)hydrazino)-, methyl ester

Structural Information

Molecular Formula

C₁₃H₁₉N₃O₂S

SMILES

CN(C)N(CCC(=O)OC)C(=S)NC1=CC=CC=C1

InChI

InChI=1S/C13H19N3O2S/c1-15(2)16(10-9-12(17)18-3)13(19)14-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,19)

InChIKey

FLZQMHSVHGKKMF-UHFFFAOYSA-N

Compound name

methyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 281.1198 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	282.127076	167.0
[M+Na]+	304.109018	170.3
[M-H]-	280.112524	172.6
[M+NH4]+	299.153623	183.3
[M+K]+	320.082958	169.8
[M+H-H2O]+	264.117060	158.5
[M+HCOO]-	326.118001	187.3
[M+CH3COO]-	340.133651	210.8
[M+Na-2H]-	302.094466	167.6
[M]+	281.11925142	170.5
[M]-	281.12034858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe